(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid

C19H18O3 — CID 59132754

IUPAC(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
SMILESCC#C[C@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H18O3/c1-2-6-17(13-19(20)21)16-9-11-18(12-10-16)22-14-15-7-4-3-5-8-15/h3-5,7-12,17H,13-14H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyBWNUPVDPQMJAFP-QGZVFWFLSA-N
MW294.35 g/mol
LogP3.85
Rot. Bonds6

About (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid

(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid (PubChem CID 59132754) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid.

Molecular Properties

Compound Name(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
PubChem CID59132754
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
SMILESCC#C[C@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H18O3/c1-2-6-17(13-19(20)21)16-9-11-18(12-10-16)22-14-15-7-4-3-5-8-15/h3-5,7-12,17H,13-14H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyBWNUPVDPQMJAFP-QGZVFWFLSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
(3S)-3-[4-[[3-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 118196035
(3S)-3-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279827
3-[4-[[4-(1H-benzimidazol-2-yl)phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 59132653
(3S)-3-[4-[[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 86279704
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3S)-3-[4-[(2-benzylindazol-5-yl)methoxy]phenyl]hex-4-ynoic acid
CID 90132895
sodium;hydride;(3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 173102427

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid?
The IUPAC name of (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid (CID 59132754) is (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid.
What is the SMILES notation for (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid?
The canonical SMILES for (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid is CC#C[C@H](CC(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid?
The InChIKey is BWNUPVDPQMJAFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18O3/c1-2-6-17(13-19(20)21)16-9-11-18(12-10-16)22-14-15-7-4-3-5-8-15/h3-5,7-12,17H,13-14H2,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid?
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid is sourced from PubChem (CID 59132754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).